MassBank Record: KO001698

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D-5-Oxoproline; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001698
RECORD_TITLE: D-5-Oxoproline; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P092

CH$NAME: D-5-Oxoproline
CH$NAME: 5-Oxo-D-proline
CH$NAME: D-Pyroglutamic acid
CH$NAME: D-5-Pyrrolidone-2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H7NO3
CH$EXACT_MASS: 129.042589999999989913703757338225841522216796875
CH$SMILES: O=C(C1)N[C@H](C1)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
CH$LINK: CAS 4042-36-8
CH$LINK: CHEBI 16924
CH$LINK: COMPTOX DTXSID10193432
CH$LINK: INCHIKEY ODHCTXKNWHHXJC-GSVOUGTGSA-N
CH$LINK: KEGG C02237
CH$LINK: NIKKAJI J53.019K
CH$LINK: PUBCHEM SID:5301

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 128
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0059-9800000000-50a09838813344399231
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  46.300 188119.0 408
  54.100 29703.0 64
  82.200 267327.0 580
  127.900 460396.5 999
//